tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate

C27H27F4N7O3 — CID 162767352

IUPACtert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)c(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)c2)CC1
InChIInChI=1S/C27H27F4N7O3/c1-27(2,3)41-26(39)37-10-8-36(9-11-37)18-6-7-20(28)19(13-18)22-15-38(35-32-22)14-17-5-4-16(12-21(17)29)24-33-34-25(40-24)23(30)31/h4-7,12-13,15,23H,8-11,14H2,1-3H3
InChIKeyIPGQDTCDFNESHF-UHFFFAOYSA-N
MW573.55 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate (PubChem CID 162767352) has the molecular formula C27H27F4N7O3 and a molecular weight of 573.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate
PubChem CID162767352
Molecular FormulaC27H27F4N7O3
Molecular Weight573.55 g/mol
Exact Mass573.21
IUPAC Nametert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)c(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)c2)CC1
InChIInChI=1S/C27H27F4N7O3/c1-27(2,3)41-26(39)37-10-8-36(9-11-37)18-6-7-20(28)19(13-18)22-15-38(35-32-22)14-17-5-4-16(12-21(17)29)24-33-34-25(40-24)23(30)31/h4-7,12-13,15,23H,8-11,14H2,1-3H3
InChIKeyIPGQDTCDFNESHF-UHFFFAOYSA-N
XLogP5.32
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767392
tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 162767373
tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 162767379
tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767418
2-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1-methylthiirene-1-carbonitrile
CID 162443571
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
2-[4-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443169
1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
CID 162443320
2-(difluoromethyl)-5-[3-fluoro-4-[[4-[5-[(3-fluoropyrrolidin-1-yl)methyl]thiophen-2-yl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162442901
tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate
CID 162722028
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-indazol-4-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate (CID 162767352) is tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(F)c(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is IPGQDTCDFNESHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O3/c1-27(2,3)41-26(39)37-10-8-36(9-11-37)18-6-7-20(28)19(13-18)22-15-38(35-32-22)14-17-5-4-16(12-21(17)29)24-33-34-25(40-24)23(30)31/h4-7,12-13,15,23H,8-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 573.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162767352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).